UCSF

ZINC08036288

Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2006 24 Yes

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 -0.4 -10.04 1 3 0 41 316.404 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-2-E Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 43 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 100 0.41 Binding ≤ 1μM
HYES_RAT P80299 Epoxide Hydrolase 2, Rat 43 0.43 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 100 0.41 Binding ≤ 10μM
HYES_RAT P80299 Epoxide Hydrolase 2, Rat 43 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

Analogs ( Draw Identity 99% 90% 80% 70% )